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Isophthalic acid, hexadecyl hexyl ester

View entire compound with spectra: 1 NMR

Isophthalic acid, hexadecyl hexyl ester
SpectraBase Compound ID 1b36NOXLbcl
InChI InChI=1S/C30H50O4/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-20-25-34-30(32)28-23-21-22-27(26-28)29(31)33-24-19-8-6-4-2/h21-23,26H,3-20,24-25H2,1-2H3
InChIKey ZYLOCUFAAXNDTK-UHFFFAOYSA-N
Mol Weight 474.7 g/mol
Molecular Formula C30H50O4
Exact Mass 474.37091 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 7I2VSBLJfhb
Name Isophthalic acid, hexadecyl hexyl ester
Comments Computed using HOSE algorithm
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Exact Mass 474.370910086 u
Formula C30H50O4
InChI InChI=1S/C30H50O4/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-20-25-34-30(32)28-23-21-22-27(26-28)29(31)33-24-19-8-6-4-2/h21-23,26H,3-20,24-25H2,1-2H3
InChIKey ZYLOCUFAAXNDTK-UHFFFAOYSA-N
Molecular Weight 474.726 g/mol
SMILES CCCCCCOC(C1=CC(=CC=C1)C(OCCCCCCCCCCCCCCCC)=O)=O